N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide

C17H17ClN2O5S — CID 2224409

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O5S/c1-26(22,23)20(9-12-2-4-13(18)5-3-12)10-17(21)19-14-6-7-15-16(8-14)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyRLYWUASMQRIUMY-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.47
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide (PubChem CID 2224409) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide
PubChem CID2224409
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O5S/c1-26(22,23)20(9-12-2-4-13(18)5-3-12)10-17(21)19-14-6-7-15-16(8-14)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyRLYWUASMQRIUMY-UHFFFAOYSA-N
XLogP2.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide (CID 2224409) is N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide?
The InChIKey is RLYWUASMQRIUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-26(22,23)20(9-12-2-4-13(18)5-3-12)10-17(21)19-14-6-7-15-16(8-14)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide has a molecular weight of 396.85 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide is sourced from PubChem (CID 2224409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).